Geometry & MOs

Info

ID:	178786
PubChem CID:	76382304
Reduced:	BrSN2O4C20H23 (1)
Stoich.:	ABC2D4E20F23 (1)
Weight, g/mol:	374.1334
ΔH_f, kcal/mol:	-129.99
Dipole, Da:	5.14
IP(EA), eV:	-9.45(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4,4-dimethyl-2-sulfanylpentanoyl)amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C3=CC=CC=C3)CCBr

DOS

IR

Vibrations